SciPost Chem. 2021
DOI: 10.21468/scipostchem.1.1.002
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Relativistic density-functional theory based on effective quantum electrodynamics

Abstract: A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the effects of vacuum polarization through the creation of electron-positron pairs but does not include explicitly the photon degrees of freedom. It is thus a more tractable alternative to full QED for atomic and molecular calculations. Using the constrained-search formalism, a Koh… Show more

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Cited by 7 publications
(7 citation statements)
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References 83 publications
(146 reference statements)
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“…Further details about infrared and ultraviolet divergences and how renormalization should be applied can be found in Refs. [45,[64][65][66][67][68][69][70][71].…”
Section: Vacuum Polarization Effects At Fermion-fermion Interacting Casementioning
confidence: 99%
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“…Further details about infrared and ultraviolet divergences and how renormalization should be applied can be found in Refs. [45,[64][65][66][67][68][69][70][71].…”
Section: Vacuum Polarization Effects At Fermion-fermion Interacting Casementioning
confidence: 99%
“…the projector, where the energy minimization procedure implies finding an optimal vacuum state that depends on the N e through Eqs. (44) and (45). Lastly, using the constrained search formalism [61][62][63] and Eq.…”
Section: The No-pair Approximation Including Vacuum Polarization Rerd...mentioning
confidence: 99%
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“…With the basis set reduced by a factor of two, the time propagation will be less demanding. The question on how to treat the negative-energy states in the many-electron mean-field problem has been addressed by several authors in the last decades, see for example [26,[45][46][47][48][49][50][51] and references therein. Furthermore, this problem has been attacked by different relativistic atomic and molecular codes, see for example Refs.…”
Section: No-virtual-pair Approximationmentioning
confidence: 99%
“…Recently, Toulouse proposed a relativistic densityfunctional theory based on a Fock-space effective QED Hamiltonian using the Coulomb or Coulomb-Breit twoparticle interaction [42]. This theory, based on the works of Iracane and coworkers (see Refs.…”
Section: Introductionmentioning
confidence: 99%